ClusterEnergyAndForces_6atom_Si__TE_537161214526_002

Title

A single sentence description.

Conjugate gradient relaxation of random atomic cluster of Si atoms

Description

Computes the potential energy and forces of a random cluster of Si atoms and performs a conjugate gradient relaxation of the positions. The positions of the atoms in this Test were obtained by first randomly initializing a set of Si atoms in a cubic box of side length 3 Angstroms (fixed, reflective boundary conditions). Dynamics were then performed in LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the system to ~4100K under a Langevin thermostat for 86 timesteps (each timestep = 0.001ps). Finally, the atomic positions were extracted and are used as the initial positions for the relaxation.

Species

The supported atomic species.

Si

Disclaimer

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